Sentence examples for average structure using from inspiring English sources
The accuracy of the rMD calculations with respect to interproton distances was examined by calculations of theoretical NMR intensities from the emergent average structure using CORMA.
The energy minimization of the time-average structure used "NCYC = 50" and other default inputs of the SANDER module of AMBER 5 [45], respectively.
These oscillations are characterized in terms of unsteady pressure fluctuations and quantitative images of the instantaneous and averaged flow structure using a technique of high-image-density particle image velocimetry.
The PDF of the RMC-refined local structure at RT was compared with the PDF calculated from the supercells of the incommensurate average structure generated using Jana in order to highlight the differences in description of the bonding between the present local structure refinement and the reported average incommensurate structure.
In two of the four alternative folds (template 1iar and 1hc1), the secondary structure composition from the model was also the average of the predicted secondary structure using Prof and Psipred.
The former models the cellular structure in detail whilst, the latter models the fluid saturated porous structure using volume averaging techniques.
Twenty DAMMIF models were superimposed and averaged using DAMAVER [19] and the averaged model was superimposed onto the crystal structure using SUPCOMB [20].
Averaging the structure factors over the relaxation time τ x of 1 ps (corresponding to the rolling average structure factors used in the X-ray restraint) dropped the R work and R free to ∼11%and∼15%5% respectively.
Residual dipolar couplings were calculated for each structure using steric PALES with default settings and then averaged over all structures in an ensemble.
To take this into account, the toxicity-weighted average structure was calculated using the QSAR calculations (Köneman, 1981).
The molecular mechanics energy, UMM, was evaluated by averaging energies over all structures using an infinite cut-off for non-bonded interactions.
